[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate

C39H36ClN7O7 — CID 171725702

About [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate

[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate (PubChem CID 171725702) has the molecular formula C39H36ClN7O7 and a molecular weight of 750.21 g/mol. Its IUPAC name is [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate.

Molecular Properties

• Compound Name: [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate
• PubChem CID: 171725702
• Molecular Formula: C39H36ClN7O7
• Molecular Weight: 750.21 g/mol
• Exact Mass: 749.24
• IUPAC Name: [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate
• SMILES: C=C1[C@H](COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)[C@@H](OC(=O)[C@H](N)c2ccccc2)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C39H36ClN7O7/c1-20-28(18-53-32(48)16-26-21(2)47(29-14-13-25(52-3)15-27(26)29)37(50)23-9-11-24(40)12-10-23)31(54-38(51)33(41)22-7-5-4-6-8-22)17-30(20)46-19-43-34-35(46)44-39(42)45-36(34)49/h4-15,19,28,30-31,33H,1,16-18,41H2,2-3H3,(H3,42,44,45,49)/t28-,30-,31-,33+/m0/s1
• InChIKey: LFKGHGOLEXZVAG-IGBINKRCSA-N
• XLogP: 4.83
• TPSA: 199.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.21
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate?

The IUPAC name of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate (CID 171725702) is [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate.

What is the SMILES notation for [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate?

The canonical SMILES for [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate is C=C1[C@H](COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)[C@@H](OC(=O)[C@H](N)c2ccccc2)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate?

The InChIKey is LFKGHGOLEXZVAG-IGBINKRCSA-N. The full InChI is InChI=1S/C39H36ClN7O7/c1-20-28(18-53-32(48)16-26-21(2)47(29-14-13-25(52-3)15-27(26)29)37(50)23-9-11-24(40)12-10-23)31(54-38(51)33(41)22-7-5-4-6-8-22)17-30(20)46-19-43-34-35(46)44-39(42)45-36(34)49/h4-15,19,28,30-31,33H,1,16-18,41H2,2-3H3,(H3,42,44,45,49)/t28-,30-,31-,33+/m0/s1.

What are the key properties of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate?

[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate has a molecular weight of 750.21 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate is sourced from PubChem (CID 171725702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).